diff --git a/doc/sphinx/guide/using.rst b/doc/sphinx/guide/using.rst index ad45a35..7c5bf5d 100644 --- a/doc/sphinx/guide/using.rst +++ b/doc/sphinx/guide/using.rst @@ -29,7 +29,7 @@ Access particular elements as symbols: B absorption 767.0 >>> print("Ni f1/f2 for Cu K-alpha X-rays f'=%.5f f''=%.5f" ... % Ni.xray.scattering_factors(wavelength=Cu.K_alpha)) - Ni f1/f2 for Cu K-alpha X-rays f'=25.02293 f''=0.52493 + Ni f1/f2 for Cu K-alpha X-rays f'=25.02293 f''=0.52491 Access isotopes using mass number subscripts: diff --git a/periodictable/xsf.py b/periodictable/xsf.py index 7a77d63..eb52b92 100644 --- a/periodictable/xsf.py +++ b/periodictable/xsf.py @@ -178,7 +178,6 @@ .. [#Deslattes2003] R. D. Deslattes, E. G. Kessler, Jr., P. Indelicato, L. de Billy, E. Lindroth, and J. Anton. Rev. Mod. Phys. 75, 35-99 (2003). """ -from __future__ import with_statement __all__ = ['Xray', 'init', 'init_spectral_lines', 'xray_energy', 'xray_wavelength', 'xray_sld', 'xray_sld_from_atoms', @@ -187,7 +186,7 @@ ] import os.path -import numpy +import numpy as np from numpy import nan, pi, exp, sin, cos, sqrt, radians from .core import Element, Ion, default_table, get_data_path @@ -218,7 +217,7 @@ def xray_wavelength(energy): $c$ = speed of light in m/s """ - return planck_constant/electron_volt*speed_of_light/numpy.asarray(energy)*1e7 + return planck_constant/electron_volt*speed_of_light/np.asarray(energy)*1e7 def xray_energy(wavelength): r""" @@ -242,7 +241,7 @@ def xray_energy(wavelength): $c$ = speed of light in m/s """ - return planck_constant/electron_volt*speed_of_light/numpy.asarray(wavelength)*1e7 + return planck_constant/electron_volt*speed_of_light/np.asarray(wavelength)*1e7 class Xray(object): """ @@ -265,8 +264,8 @@ def _gettable(self): filename = os.path.join(self._nff_path, self.element.symbol.lower()+".nff") if self.element.symbol != 'n' and os.path.exists(filename): - xsf = numpy.loadtxt(filename, skiprows=1).T - xsf[1, xsf[1] == -9999.] = numpy.nan + xsf = np.loadtxt(filename, skiprows=1).T + xsf[1, xsf[1] == -9999.] = np.nan xsf[0] *= 0.001 # Use keV in table rather than eV self._table = xsf return self._table @@ -298,11 +297,13 @@ def scattering_factors(self, energy=None, wavelength=None): if energy is None: raise TypeError('X-ray scattering factors need wavelength or energy') - scalar = numpy.isscalar(energy) + scalar = np.isscalar(energy) if scalar: - energy = numpy.array([energy]) - f1 = numpy.interp(energy, xsf[0], xsf[1], left=nan, right=nan) - f2 = numpy.interp(energy, xsf[0], xsf[2], left=nan, right=nan) + energy = np.array([energy]) + f1 = np.interp(energy, xsf[0], xsf[1], left=nan, right=nan) + f2 = np.exp(np.interp( + np.log(energy), np.log(xsf[0]), np.log(xsf[2]), + left=nan, right=nan)) if scalar: f1, f2 = f1[0], f2[0] return f1, f2 @@ -505,10 +506,10 @@ def mirror_reflectivity(compound, density=None, natural_density=None, wavelength = xray_wavelength(energy) assert wavelength is not None, "scattering calculation needs energy or wavelength" angle = radians(angle) - if numpy.isscalar(wavelength): - wavelength = numpy.array([wavelength]) - if numpy.isscalar(angle): - angle = numpy.array([angle]) + if np.isscalar(wavelength): + wavelength = np.array([wavelength]) + if np.isscalar(angle): + angle = np.array([angle]) nv = index_of_refraction(compound=compound, density=density, natural_density=natural_density, wavelength=wavelength) @@ -701,7 +702,7 @@ def sld_table(wavelength=None, table=None): He 1.03 0.00 Li 3.92 0.00 Be 13.93 0.01 - B 18.40 0.02 + B 18.40 0.01 C 18.71 0.03 N 6.88 0.02 O 9.74 0.04